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3B0

3B0
Name:	5-(trifluoromethyl)pyridin-2-amine
Formula:	C6 H5 F3 N2
SMILES:	FC(F)(F)c1cnc(N)cc1
InChi:	InChI=1S/C6H5F3N2/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H,(H2,10,11)
Definition date:	2014-07-16
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	5-(trifluoromethyl)pyridin-2-amine

3C5

3C5
Name:	N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine
Formula:	C13 H14 N2
SMILES:	n2cccc(c1cc(ccc1)CNC)c2
InChi:	InChI=1S/C13H14N2/c1-14-9-11-4-2-5-12(8-11)13-6-3-7-15-10-13/h2-8,10,14H,9H2,1H3
Definition date:	2014-07-25
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine

42F

42F
Name:	methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Formula:	C16 H20 I N O2
SMILES:	Ic1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC
InChi:	InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
Definition date:	2015-01-20
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

42J

42J
Name:	2-(3,4-dichlorophenyl)ethanamine
Formula:	C8 H9 Cl2 N
SMILES:	Clc1ccc(cc1Cl)CCN
InChi:	InChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
Definition date:	2015-01-22
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	2-(3,4-dichlorophenyl)ethanamine

42L

42L
Name:	methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Formula:	C16 H20 F N O2
SMILES:	Fc1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC
InChi:	InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
Definition date:	2015-01-22
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

42R

42R
Name:	(3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one
Formula:	C13 H14 Br N O2
SMILES:	Brc2ccc(C1=CC(=O)C(O)(C)CN1C)cc2
InChi:	InChI=1S/C13H14BrNO2/c1-13(17)8-15(2)11(7-12(13)16)9-3-5-10(14)6-4-9/h3-7,17H,8H2,1-2H3/t13-/m0/s1
Definition date:	2015-01-23
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	(3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one

499

499
Name:	5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine
Formula:	C17 H12 N6 O
SMILES:	n1nc(oc1c4cnc5ncc(c3c2ccccc2nc3)cc45)N
InChi:	InChI=1S/C17H12N6O/c18-17-23-22-16(24-17)13-8-21-15-11(13)5-9(6-20-15)12-7-19-14-4-2-1-3-10(12)14/h1-8,19H,(H2,18,23)(H,20,21)
Definition date:	2015-02-16
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine

49B

49B
Name:	5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione
Formula:	C16 H11 N5 O S
SMILES:	S=C1OC(=NN1)c4c(ncc(c2cc3ccccc3nc2)c4)N
InChi:	InChI=1S/C16H11N5OS/c17-14-12(15-20-21-16(23)22-15)6-11(8-19-14)10-5-9-3-1-2-4-13(9)18-7-10/h1-8H,(H2,17,19)(H,21,23)
Definition date:	2015-02-16
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione

49G

49G
Name:	N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine
Formula:	C13 H17 N3
SMILES:	n1c(ccn1C)CNCCc2ccccc2
InChi:	InChI=1S/C13H17N3/c1-16-10-8-13(15-16)11-14-9-7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3
Definition date:	2015-02-17
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine

49N

49N
Name:	1-[3-(trifluoromethyl)pyridin-2-yl]piperazine
Formula:	C10 H12 F3 N3
SMILES:	FC(F)(F)c1c(nccc1)N2CCNCC2
InChi:	InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-15-9(8)16-6-4-14-5-7-16/h1-3,14H,4-7H2
Definition date:	2015-02-18
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	1-[3-(trifluoromethyl)pyridin-2-yl]piperazine

49O

49O
Name:	2-(piperazin-1-yl)pyridine-3-carbonitrile
Formula:	C10 H12 N4
SMILES:	N#Cc1c(nccc1)N2CCNCC2
InChi:	InChI=1S/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2
Definition date:	2015-02-18
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	2-(piperazin-1-yl)pyridine-3-carbonitrile

49P

49P
Name:	1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol
Formula:	C10 H7 F3 N2 O
SMILES:	FC(F)(F)c1cccc(c1)n2ncc(O)c2
InChi:	InChI=1S/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(4-7)15-6-9(16)5-14-15/h1-6,16H
Definition date:	2015-02-18
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol

49Q

49Q
Name:	3-[4-(benzyloxy)phenyl]propan-1-ol
Formula:	C16 H18 O2
SMILES:	O(c1ccc(cc1)CCCO)Cc2ccccc2
InChi:	InChI=1S/C16H18O2/c17-12-4-7-14-8-10-16(11-9-14)18-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2
Definition date:	2015-02-18
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	3-[4-(benzyloxy)phenyl]propan-1-ol

49R

49R
Name:	tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
Formula:	C14 H20 N2 O2
SMILES:	O=C(OC(C)(C)C)NC2Cc1c(cccc1)NC2
InChi:	InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11/h4-7,11,15H,8-9H2,1-3H3,(H,16,17)/t11-/m1/s1
Definition date:	2015-02-18
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate

49Z

49Z
Name:	2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
Formula:	C14 H16 F N S
SMILES:	Fc1ccccc1CCNCc2sc(cc2)C
InChi:	InChI=1S/C14H16FNS/c1-11-6-7-13(17-11)10-16-9-8-12-4-2-3-5-14(12)15/h2-7,16H,8-10H2,1H3
Definition date:	2015-02-19
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

4A0

4A0
Name:	2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol
Formula:	C19 H27 N O
SMILES:	Oc1ccccc1CNCCC24CC3CC(CC(C2)C3)C4
InChi:	InChI=1S/C19H27NO/c21-18-4-2-1-3-17(18)13-20-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16,20-21H,5-13H2/t14-,15+,16-,19+
Definition date:	2015-02-19
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	2-[({2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethyl}amino)methyl]phenol

4A5

4A5
Name:	(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid
Formula:	C8 H9 Br N2 O2
SMILES:	O=C(O)Cn1nc(c(Br)c1)C2CC2
InChi:	InChI=1S/C8H9BrN2O2/c9-6-3-11(4-7(12)13)10-8(6)5-1-2-5/h3,5H,1-2,4H2,(H,12,13)
Definition date:	2015-02-19
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid

4VP

4VP
Name:	4-ethenylphenol
Formula:	C8 H8 O
SMILES:	Oc1ccc(C=C)cc1
InChi:	InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2
Definition date:	2015-01-29
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	4-ethenylphenol

519

519
Name:	1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea
Formula:	C20 H30 N6 O2
SMILES:	CC(C)NC(=O)NC1CCC(CC1)Nc2nc3c(cn2)C=CC(=O)N3C(C)C
InChi:	InChI=1S/C20H30N6O2/c1-12(2)22-20(28)24-16-8-6-15(7-9-16)23-19-21-11-14-5-10-17(27)26(13(3)4)18(14)25-19/h5,10-13,15-16H,6-9H2,1-4H3,(H,21,23,25)(H2,22,24,28)/t15-,16-
Definition date:	2015-03-13
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	1-(trans-4-{[7-oxo-8-(propan-2-yl)-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}cyclohexyl)-3-propan-2-ylurea

4F2

4F2
Name:	1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea
Formula:	C22 H32 N6 O2
SMILES:	C1CC(CCC1Nc4nc3c(C=CC(=O)N3C2CCCC2)cn4)NC(NC(C)C)=O
InChi:	InChI=1S/C22H32N6O2/c1-14(2)24-22(30)26-17-10-8-16(9-11-17)25-21-23-13-15-7-12-19(29)28(20(15)27-21)18-5-3-4-6-18/h7,12-14,16-18H,3-6,8-11H2,1-2H3,(H,23,25,27)(H2,24,26,30)/t16-,17-
Definition date:	2015-03-13
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea

4FT

4FT
Name:	phthalazine
Formula:	C8 H6 N2
SMILES:	c2c1ccccc1cnn2
InChi:	InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
Definition date:	2015-03-17
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	phthalazine

4K4

4K4
Name:	2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C31 H38 N8 O3
SMILES:	c23N(c1c(cccc1)C(=O)N(c2cnc(n3)Nc6c(cc(C(N5CCC(N4CCN(C)CC4)CC5)=O)cc6)OC)C)C
InChi:	InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
Definition date:	2015-03-25
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

4K5

4K5
Name:	(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
Formula:	C20 H21 F4 N5 O3
SMILES:	c1(nc(ncc1C(F)(F)F)Nc2c(cc(c(c2)F)C(=O)N3CCOCC3)OC)NC4CC4
InChi:	InChI=1S/C20H21F4N5O3/c1-31-16-8-12(18(30)29-4-6-32-7-5-29)14(21)9-15(16)27-19-25-10-13(20(22,23)24)17(28-19)26-11-2-3-11/h8-11H,2-7H2,1H3,(H2,25,26,27,28)
Definition date:	2015-03-25
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone

ZGP

ZGP
Name:	5'-O-[(R)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxo-2-sulfanylethyl)pyridin-4-yl]oxy}phosphoryl]guanosine
Formula:	C19 H23 N6 O10 P S
SMILES:	O=C(S)Cc4nc(O)c(c(OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O)c4C)C
InChi:	InChI=1S/C19H23N6O10PS/c1-6-8(3-10(26)37)22-16(29)7(2)14(6)35-36(31,32)33-4-9-12(27)13(28)18(34-9)25-5-21-11-15(25)23-19(20)24-17(11)30/h5,9,12-13,18,27-28H,3-4H2,1-2H3,(H,22,29)(H,26,37)(H,31,32)(H3,20,23,24,30)/t9-,12-,13-,18-/m1/s1
Definition date:	2014-05-23
Last modified:	2015-04-24
Release date:	2015-04-29
Identifier:	5'-O-[(R)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxo-2-sulfanylethyl)pyridin-4-yl]oxy}phosphoryl]guanosine

SV7

SV7
Name:	phenylphosphonic acid
Formula:	C6 H7 O3 P
SMILES:	O=P(O)(O)c1ccccc1
InChi:	InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
Definition date:	2014-04-08
Last modified:	2015-04-24
Release date:	2015-04-29
Identifier:	phenylphosphonic acid

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